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nomad-coe / electronic-parsers

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126 apw missing energy parameters #139

Open ndaelman-hu opened 12 months ago

ndaelman-hu commented 12 months ago

This is an intermediate solution. It adds the missing energy parameters, corrects the FP-APW parsing in exciting and already prepares for the next release. It also provides some general functionalities for unrolling all APW orbitals.

TODO:

  1. Extend to Wien2k and Fleur (maybe Elk?)
  2. Add testing for the general functionalities and the new exciting version (waiting for examples).

Closes #126

ndaelman-hu commented 11 months ago

I can only comment on the fact that OrbitalAPWConstructor is not very understandable right now.

Indeed, documentation is something that I still wanted to add. OrbitalAPWConstructor is not necessarily finished either. It was only applied to exciting and might need some additional changes. Basically, its purpose is as a toolkit for handling different schemas on how the APW basis is written by code. Orbitals are defined for each l-channel (quantum angular momentum), but often times it is written in a more compressed format by the code. Typically, these will have some kind of default to which they add or amend orbitals. Instead, in NOMAD, I am showing them in a more verbose or "unrolled" way (each compression is different).

I am generating some figures to aid in the explanation: apw_unrolling